1-(4-chloro-3-nitrobenzenesulfonyl)-4-methylpiperidine

• ChemBase ID: 235486
• Molecular Formular: C12H15ClN2O4S
• Molecular Mass: 318.7765
• Monoisotopic Mass: 318.04410565
• SMILES: S(=O)(=O)(N1CCC(CC1)C)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H15ClN2O4S/c1-9-4-6-14(7-5-9)20(18,19)10-2-3-11(13)12(8-10)15(16)17/h2-3,8-9H,4-7H2,1H3
• InChIKey: IWCCGUDKOSKNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrobenzenesulfonyl)-4-methylpiperidine
• IUPAC Traditional name: 1-(4-chloro-3-nitrobenzenesulfonyl)-4-methylpiperidine
• Synonyms: 1-[(4-chloro-3-nitrophenyl)sulfonyl]-4-methylpiperidine

Database IDs

• MDL Number: MFCD01004791
• PubChem SID: 164291396
• PubChem CID: 3854889

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7080429
• LogD (pH = 7.4): 2.7080429
• Log P: 2.7080429
• Molar Refractivity: 76.8294 cm^3
• Polarizability: 29.834055 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.305

Product Information

• Purity: 95%